[gmx-users] Temperature Annealing

[abdus sabuj]

Hi Mark,
I have equilibrated my system very well before the production run at 300K,
but at time zero, the temperature is at 321K.

Here is the fluctuations I am getting.

time (ns)          temperature (K)
0                  321
2                  315
4                   333
6                   358
8                   377
10                 397

Thanks,
Sabuj

On Mon, Jan 25, 2016 at 12:38 PM, Mark Abraham <mark.j.abraham at gmail.com>
wrote:

> Hi,
>
> What fluctuations were you seeing over the time segments?
>
> Mark
>
> On Mon, 25 Jan 2016 19:25 abdus sabuj <sabujbuetche at gmail.com> wrote:
>
> > Dear gmx users,
> >
> > I am trying to get viscosity as a function of temperature. So I have put
> > the following annealing inputs to the mdp file.
> >
> > ;simulated anneling
> > annealing         = single
> > annealing-npoints = 6
> > annealing-time    = 0 2000 4000 6000 8000 10000
> > annealing-temp    = 300 310 320 330 340 350
> >
> > i.e, at 10ns, the temperature should be at 350K, right? But I saw after
> my
> > npt simulation that, the last temperature reached at 400K. Why that's
> > happening, did I make any mistakes?
> >
> > Thanks,
> > Sabuj
> > --
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